UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile

Masashi Hojo*, Tadaharu Ueda, Michitaka Ike, Masato Kobayashi, Hiromi Nakai

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

The interaction between protons (H+) or alkaline earth metal ions (Mg2+, Ba2+) and the benzoate ion has been examined in acetonitrile by means of UV-visible, 1H and 13C NMR spectroscopy. The assignments of 13C NMR spectra for the benzoate ion (L-), benzoic acid (HL), and the protonated benzoic acid (H2L+) in acetonitrile were properly performed by means of theoretical calculations, including the influence of the acetonitrile solvent by using the self-consistent isodensity polarized continuum model and the polarized continuum model. It is demonstrated that "strong" interactions of alkaline earth metal ions (M2+ = Mg2+, Ba2+) with the benzoate ion (L-) lead to the formation of mono-charged species, ML+, as well as non-charged species, ML2, in acetonitrile solution: the strong ability in coordination for alkaline earth metal ions is verified.

Original languageEnglish
Pages (from-to)152-157
Number of pages6
JournalJournal of Molecular Liquids
Volume145
Issue number3
DOIs
Publication statusPublished - 2009 May 15

Keywords

  • Density functional theory
  • Hofmeister series
  • Magnesium benzoate
  • Protonated benzoic acid

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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